US9296775, 1

ID: ALA4115301

Cas Number: 1480443-32-0

PubChem CID: 71819574

Max Phase: Preclinical

Molecular Formula: C33H50N4O6

Molecular Weight: 598.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=C/CCN2CCCC3(CCNCC3)C2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C

Standard InChI:  InChI=1S/C33H50N4O6/c1-21(2)27-25(31(36-35-27)43-32-30(41)29(40)28(39)26(19-38)42-32)18-24-9-8-23(17-22(24)3)7-4-5-15-37-16-6-10-33(20-37)11-13-34-14-12-33/h4,7-9,17,21,26,28-30,32,34,38-41H,5-6,10-16,18-20H2,1-3H3,(H,35,36)/b7-4+/t26-,28-,29+,30-,32+/m1/s1

Standard InChI Key:  LVPGRGRCROHTBW-UULRIGGJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4115301

   4-{4-[(1E)-4-(2,9-diazaspiro[5.5]undec-2-yl)but-1-en-1-yl]-2-methylbenzyl}-5-(propan-2-yl)-1H-pyrazol-3-yl beta-D-glucopyranoside

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 598.79

Molecular Weight (Monoisotopic): 598.3730

AlogP: 2.48

#Rotatable Bonds: 10

Polar Surface Area: 143.33

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.20

CX Basic pKa: 10.56

CX LogP: 3.29

CX LogD: -2.16

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: 0.71

References

1.  (2016)  Pyrazole compounds, 

Source

Source(1):

• BindingDB Database